8-[(3R)-3-aminopiperidin-1-yl]-7-[(2-chlorophenyl)methyl]-3-methyl-1-[(3-methylisoquinolin-1-yl)methyl]purine-2,6-dione

C29H30ClN7O2 — CID 10437379

IUPAC8-[(3R)-3-aminopiperidin-1-yl]-7-[(2-chlorophenyl)methyl]-3-methyl-1-[(3-methylisoquinolin-1-yl)methyl]purine-2,6-dione
SMILESCc1cc2ccccc2c(Cn2c(=O)c3c(nc(N4CCC[C@@H](N)C4)n3Cc3ccccc3Cl)n(C)c2=O)n1
InChIInChI=1S/C29H30ClN7O2/c1-18-14-19-8-3-5-11-22(19)24(32-18)17-37-27(38)25-26(34(2)29(37)39)33-28(35-13-7-10-21(31)16-35)36(25)15-20-9-4-6-12-23(20)30/h3-6,8-9,11-12,14,21H,7,10,13,15-17,31H2,1-2H3/t21-/m1/s1
InChIKeyXQRAKJMIYNYGNH-OAQYLSRUSA-N
MW544.06 g/mol
LogP3.43
Rot. Bonds5

About 8-[(3R)-3-aminopiperidin-1-yl]-7-[(2-chlorophenyl)methyl]-3-methyl-1-[(3-methylisoquinolin-1-yl)methyl]purine-2,6-dione

8-[(3R)-3-aminopiperidin-1-yl]-7-[(2-chlorophenyl)methyl]-3-methyl-1-[(3-methylisoquinolin-1-yl)methyl]purine-2,6-dione (PubChem CID 10437379) has the molecular formula C29H30ClN7O2 and a molecular weight of 544.06 g/mol. Its IUPAC name is 8-[(3R)-3-aminopiperidin-1-yl]-7-[(2-chlorophenyl)methyl]-3-methyl-1-[(3-methylisoquinolin-1-yl)methyl]purine-2,6-dione.

Molecular Properties

Compound Name8-[(3R)-3-aminopiperidin-1-yl]-7-[(2-chlorophenyl)methyl]-3-methyl-1-[(3-methylisoquinolin-1-yl)methyl]purine-2,6-dione
PubChem CID10437379
Molecular FormulaC29H30ClN7O2
Molecular Weight544.06 g/mol
Exact Mass543.21
IUPAC Name8-[(3R)-3-aminopiperidin-1-yl]-7-[(2-chlorophenyl)methyl]-3-methyl-1-[(3-methylisoquinolin-1-yl)methyl]purine-2,6-dione
SMILESCc1cc2ccccc2c(Cn2c(=O)c3c(nc(N4CCC[C@@H](N)C4)n3Cc3ccccc3Cl)n(C)c2=O)n1
InChIInChI=1S/C29H30ClN7O2/c1-18-14-19-8-3-5-11-22(19)24(32-18)17-37-27(38)25-26(34(2)29(37)39)33-28(35-13-7-10-21(31)16-35)36(25)15-20-9-4-6-12-23(20)30/h3-6,8-9,11-12,14,21H,7,10,13,15-17,31H2,1-2H3/t21-/m1/s1
InChIKeyXQRAKJMIYNYGNH-OAQYLSRUSA-N
XLogP3.43
TPSA103.97 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.06
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 8-[(3R)-3-aminopiperidin-1-yl]-7-[(2-chlorophenyl)methyl]-3-methyl-1-[(3-methylisoquinolin-1-yl)methyl]purine-2,6-dione?
The IUPAC name of 8-[(3R)-3-aminopiperidin-1-yl]-7-[(2-chlorophenyl)methyl]-3-methyl-1-[(3-methylisoquinolin-1-yl)methyl]purine-2,6-dione (CID 10437379) is 8-[(3R)-3-aminopiperidin-1-yl]-7-[(2-chlorophenyl)methyl]-3-methyl-1-[(3-methylisoquinolin-1-yl)methyl]purine-2,6-dione.
What is the SMILES notation for 8-[(3R)-3-aminopiperidin-1-yl]-7-[(2-chlorophenyl)methyl]-3-methyl-1-[(3-methylisoquinolin-1-yl)methyl]purine-2,6-dione?
The canonical SMILES for 8-[(3R)-3-aminopiperidin-1-yl]-7-[(2-chlorophenyl)methyl]-3-methyl-1-[(3-methylisoquinolin-1-yl)methyl]purine-2,6-dione is Cc1cc2ccccc2c(Cn2c(=O)c3c(nc(N4CCC[C@@H](N)C4)n3Cc3ccccc3Cl)n(C)c2=O)n1.
What is the InChIKey of 8-[(3R)-3-aminopiperidin-1-yl]-7-[(2-chlorophenyl)methyl]-3-methyl-1-[(3-methylisoquinolin-1-yl)methyl]purine-2,6-dione?
The InChIKey is XQRAKJMIYNYGNH-OAQYLSRUSA-N. The full InChI is InChI=1S/C29H30ClN7O2/c1-18-14-19-8-3-5-11-22(19)24(32-18)17-37-27(38)25-26(34(2)29(37)39)33-28(35-13-7-10-21(31)16-35)36(25)15-20-9-4-6-12-23(20)30/h3-6,8-9,11-12,14,21H,7,10,13,15-17,31H2,1-2H3/t21-/m1/s1.
What are the key properties of 8-[(3R)-3-aminopiperidin-1-yl]-7-[(2-chlorophenyl)methyl]-3-methyl-1-[(3-methylisoquinolin-1-yl)methyl]purine-2,6-dione?
8-[(3R)-3-aminopiperidin-1-yl]-7-[(2-chlorophenyl)methyl]-3-methyl-1-[(3-methylisoquinolin-1-yl)methyl]purine-2,6-dione has a molecular weight of 544.06 g/mol, XLogP of 3.43, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(3R)-3-aminopiperidin-1-yl]-7-[(2-chlorophenyl)methyl]-3-methyl-1-[(3-methylisoquinolin-1-yl)methyl]purine-2,6-dione is sourced from PubChem (CID 10437379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).